(4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone

C22H31N5O — CID 109229924

IUPAC(4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone
SMILESCN(C)CCCNc1cncc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H31N5O/c1-25(2)10-6-9-24-21-15-20(16-23-17-21)22(28)27-13-11-26(12-14-27)18-19-7-4-3-5-8-19/h3-5,7-8,15-17,24H,6,9-14,18H2,1-2H3
InChIKeyBDGVLRMARHRQFO-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.40
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone

(4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone (PubChem CID 109229924) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone
PubChem CID109229924
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone
SMILESCN(C)CCCNc1cncc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H31N5O/c1-25(2)10-6-9-24-21-15-20(16-23-17-21)22(28)27-13-11-26(12-14-27)18-19-7-4-3-5-8-19/h3-5,7-8,15-17,24H,6,9-14,18H2,1-2H3
InChIKeyBDGVLRMARHRQFO-UHFFFAOYSA-N
XLogP2.40
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperazin-1-yl)-[5-(2-methoxyethylamino)-3-pyridinyl]methanone
CID 109227858
(4-benzylpiperazin-1-yl)-[5-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109237466
[5-(benzylamino)-3-pyridinyl]-(4-benzylpiperazin-1-yl)methanone
CID 109231814
[5-[3-(dimethylamino)propylamino]-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109229939
(4-benzylpiperidin-1-yl)-[5-[2-(dimethylamino)ethylamino]-3-pyridinyl]methanone
CID 109229333
(4-benzylpiperazin-1-yl)-[5-(cyclopropylamino)-3-pyridinyl]methanone
CID 109223799
[5-[2-(dimethylamino)ethylamino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109229318
5-(4-benzylpiperazine-1-carbonyl)-N-butylpyridine-3-carboxamide
CID 109101958
3,4-dihydro-2H-quinolin-1-yl-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone
CID 109229964
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
[5-(3-methoxypropylamino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109228225
azepan-1-yl-[5-(benzylamino)-3-pyridinyl]methanone
CID 109231844

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone (CID 109229924) is (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone is CN(C)CCCNc1cncc(C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone?
The InChIKey is BDGVLRMARHRQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-25(2)10-6-9-24-21-15-20(16-23-17-21)22(28)27-13-11-26(12-14-27)18-19-7-4-3-5-8-19/h3-5,7-8,15-17,24H,6,9-14,18H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone?
(4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone has a molecular weight of 381.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-[3-(dimethylamino)propylamino]-3-pyridinyl]methanone is sourced from PubChem (CID 109229924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).